Magnesium in PDB 3smo: Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone

The structure of Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone, PDB code: 3smo was solved by C.Anders, B.Schumacher, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.600, 111.320, 62.240, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 20.3

The binding sites of Magnesium atom in the Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone (pdb code 3smo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone, PDB code: 3smo:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg233 b:5.9 occ:1.00 O A:HOH429 2.2 18.1 1.0 O A:GLU110 2.2 11.8 1.0 O A:HOH256 2.2 15.8 1.0 O A:HOH257 2.3 15.6 1.0 OE2 A:GLU35 2.3 14.9 1.0 OE1 A:GLU35 2.4 17.2 1.0 CD A:GLU35 2.8 18.0 1.0 C A:GLU110 3.5 10.2 1.0 N A:GLY112 3.9 13.5 1.0 CG A:GLU35 4.3 12.8 1.0 CA A:GLU110 4.3 10.4 0.7 CA A:GLU110 4.4 9.3 0.3 CB A:GLU110 4.4 11.8 0.7 N A:ALA111 4.4 10.2 1.0 CA A:ALA111 4.5 9.6 1.0 CB A:GLU110 4.6 9.2 0.3 OE1 A:GLU110 4.6 14.9 0.7 CA A:GLY112 4.7 13.6 1.0 C A:ALA111 4.7 13.1 1.0 O A:HOH309 4.8 18.1 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg234 b:5.6 occ:0.50 O A:HOH258 2.2 25.2 1.0 OE1 A:GLU2 2.3 15.4 1.0 O A:HOH292 2.3 11.3 1.0 CD A:GLU2 3.3 13.3 1.0 OE2 A:GLU2 3.7 11.6 1.0 O A:HOH311 4.3 8.9 1.0 O A:HOH241 4.6 11.0 1.0 CG A:GLU2 4.6 8.0 1.0 CA A:GLU2 4.8 7.0 1.0 O A:HOH340 4.9 20.4 1.0 CB A:GLU2 4.9 7.0 1.0 N A:ARG3 5.0 5.6 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human 14-3-3 Sigma C38V/N166H in Complex with Task-3 Peptide and Stabilizer Fusicoccin J Aglycone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg235 b:16.9 occ:1.00 O A:HOH262 2.2 24.8 1.0 O A:GLU161 2.2 15.5 1.0 O A:HOH472 2.2 24.7 1.0 O A:HOH404 2.3 22.3 1.0 C A:GLU161 3.4 12.3 1.0 CA A:MET162 4.2 10.1 0.4 N A:MET162 4.2 11.0 1.0 CA A:MET162 4.3 10.5 0.6 CA A:GLU161 4.3 10.2 1.0 OE2 A:GLU115 4.4 26.5 1.0 CB A:GLU161 4.7 11.5 1.0 O A:HOH249 4.8 26.6 1.0 CD A:PRO163 4.8 11.5 1.0 OE1 A:GLU161 4.9 29.2 1.0 CG A:MET162 4.9 8.1 0.4

C.Anders, Y.Higuchi, K.Koschinsky, M.Bartel, B.Schumacher, P.Thiel, H.Nitta, R.Preisig-Muller, G.Schlichthorl, V.Renigunta, J.Ohkanda, J.Daut, N.Kato, C.Ottmann. A Semisynthetic Fusicoccane Stabilizes A Protein-Protein Interaction and Enhances the Expression of K+ Channels at the Cell Surface. Chem. Biol. V. 20 583 2013.
ISSN: ISSN 1879-1301
PubMed: 23601647
DOI: 10.1016/J.CHEMBIOL.2013.03.015